PubChemLite - Schembl1763441 (C30H34N8O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C1=NC=C(N=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C30H34N8O4/c1-35(2)10-11-36(3)24-19-31-22(17-32-24)26-27-25(23(42-4)18-34-26)21(16-33-27)28(39)30(41)38-14-12-37(13-15-38)29(40)20-8-6-5-7-9-20/h5-9,16-19,33H,10-15H2,1-4H3

InChIKey

UELWAUCUIFAMMF-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(dimethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	571.27758	231.8
[M+Na]+	593.25952	233.7
[M-H]-	569.26302	238.8
[M+NH4]+	588.30412	228.5
[M+K]+	609.23346	228.9
[M+H-H2O]+	553.26756	217.2
[M+HCOO]-	615.26850	242.1
[M+CH3COO]-	629.28415	262.4
[M+Na-2H]-	591.24497	229.6
[M]+	570.26975	233.2
[M]-	570.27085	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.27758

231.8

[M+Na]+

593.25952

233.7

[M-H]-

569.26302

238.8

[M+NH4]+

588.30412

228.5

[M+K]+

609.23346

228.9

[M+H-H2O]+

553.26756

217.2

[M+HCOO]-

615.26850

242.1

[M+CH3COO]-

629.28415

262.4

[M+Na-2H]-

591.24497

229.6

[M]+

570.26975

233.2

[M]-

570.27085

233.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl1763441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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